Compound Detail
CHEMBL3343065
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CCCO[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
Basic Information
| ChEMBL ID | CHEMBL3343065 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJUANFQHCPFMBF-LVNUYWAMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
498.8
MW (Da)
8.67
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.39
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.44 | 4.44 | 36500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 36500.0 | nM | 4.44 | Inhibition of purified human GST-tagged PTP-1B using p-nitrophenylphosphate as s... | 25264584 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25264584 | 10.1016/j.ejmech.2014.09.036 | Tyrosine-protein phosphatase non-receptor type 1 | 3 |
| 25264584 | 10.1016/j.ejmech.2014.09.036 | Tyrosine-protein phosphatase non-receptor type 2 | 1 |
Data from ChEMBL 36 via Core Engine